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MMsINC code: MMs00794244

Type: Neutral
Formula: C₁₄H₂₅NO₃

SMILES:

OC(=O)C(C(C)C)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C14H25NO3/c1-10(2)12(14(17)18)8-9-13(16)15-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.683 kcal/mol

Physical Properties
Molecular Weight: 255.358 g/mol	logS: -2.42791	SlogP: 2.5723	Reactive groups: 0

Topological Properties
Globularity: 0.037716	Sterimol/B1: 2.08034	Sterimol/B2: 3.07193	Sterimol/B3: 3.11979
Sterimol/B4: 6.91142	Sterimol/L: 16.2752

Surface and Volume Properties
Accessible surface: 514.854	Positive charged surface: 388.125	Negative charged surface: 126.73	Volume: 269
Hydrophobic surface: 362.628	Hydrophilic surface: 152.226

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00794245
CHEMBRIDGE-ZINC04827620